tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid

C16H26BrF3N2O6 — CID 157312224

IUPACtert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CBr)C(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25BrN2O4.C2HF3O2/c1-14(2,3)21-13(20)7-6-10(17-12(19)9-15)11(18)5-4-8-16;3-2(4,5)1(6)7/h10H,4-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m1./s1
InChIKeyMKTMIERLIIWCBN-HNCPQSOCSA-N
MW479.29 g/mol
LogP1.93
Rot. Bonds9

About tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid

tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid (PubChem CID 157312224) has the molecular formula C16H26BrF3N2O6 and a molecular weight of 479.29 g/mol. Its IUPAC name is tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid
PubChem CID157312224
Molecular FormulaC16H26BrF3N2O6
Molecular Weight479.29 g/mol
Exact Mass478.09
IUPAC Nametert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CBr)C(=O)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25BrN2O4.C2HF3O2/c1-14(2,3)21-13(20)7-6-10(17-12(19)9-15)11(18)5-4-8-16;3-2(4,5)1(6)7/h10H,4-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m1./s1
InChIKeyMKTMIERLIIWCBN-HNCPQSOCSA-N
XLogP1.93
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-6-amino-2-[[(2R,5S)-5-[(2-bromoacetyl)amino]-2,6-dimethyl-4-oxoheptanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
CID 158629405
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324
ditert-butyl (2S)-2-[[(2S)-12-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxododecan-2-yl]carbamoylamino]pentanedioate
CID 158728736
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 90734893
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
CID 144538646
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid (CID 157312224) is tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CBr)C(=O)CCCN.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MKTMIERLIIWCBN-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H25BrN2O4.C2HF3O2/c1-14(2,3)21-13(20)7-6-10(17-12(19)9-15)11(18)5-4-8-16;3-2(4,5)1(6)7/h10H,4-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m1./s1.
What are the key properties of tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid?
tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid has a molecular weight of 479.29 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-8-amino-4-[(2-bromoacetyl)amino]-5-oxooctanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157312224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).